
 CHEMBL343838

 57 61  0  0  0  0  0  0  0  0999 V2000
    1.2347    1.4147   -0.5446 C   0  0  0  0  0
    0.4110    2.6181   -1.0633 C   0  0  0  0  0
   -1.0248    2.2903   -1.1840 N   0  0  0  0  0
   -1.5742    1.6289    0.0189 C   0  0  0  0  0
   -0.6863    0.4587    0.5049 C   0  0  0  0  0
    0.7445    0.8082    0.7164 N   0  0  0  0  0
    0.9004    1.6791    1.8941 C   0  0  0  0  0
    2.3659    1.9334    2.2725 C   0  0  0  0  0
    2.4671    2.7790    3.5454 C   0  0  0  0  0
    3.9232    3.0664    3.9042 C   0  0  0  0  0
    4.0247    3.8764    5.0922 N   0  0  0  0  0
    4.0094    5.2565    5.0786 C   0  0  0  0  0
    3.9663    5.9223    4.0481 O   0  0  0  0  0
    4.0368    5.8435    6.4285 C   0  0  0  0  0
    4.0327    5.0626    7.5331 N   0  0  0  0  0
    4.0438    5.9427    8.5486 N   0  0  0  0  0
    4.0518    7.2525    8.1650 C   0  0  0  0  0
    4.0536    8.4383    8.9087 C   0  0  0  0  0
    4.0660    9.6403    8.1945 C   0  0  0  0  0
    4.0789    9.6493    6.7998 C   0  0  0  0  0
    4.0744    8.4508    6.0754 C   0  0  0  0  0
    4.0572    7.2290    6.7739 C   0  0  0  0  0
   -1.4929    1.8799   -2.4086 C   0  0  0  0  0
   -2.0122    0.6727   -2.6284 N   0  0  0  0  0
   -2.5098    0.5548   -4.1927 S   0  0  0  0  0
   -2.0990    2.1533   -4.6535 C   0  0  0  0  0
   -2.2805    2.7991   -5.8891 C   0  0  0  0  0
   -1.8707    4.1286   -6.0118 C   0  0  0  0  0
   -1.2994    4.7952   -4.9353 C   0  0  0  0  0
   -1.1299    4.1428   -3.7092 C   0  0  0  0  0
   -1.5241    2.7882   -3.5497 C   0  0  0  0  0
    1.2256    0.6309   -1.3146 H   0  0  0  0  0
    2.2869    1.7028   -0.4539 H   0  0  0  0  0
    0.8377    2.9425   -2.0194 H   0  0  0  0  0
    0.5161    3.4668   -0.3775 H   0  0  0  0  0
   -1.6569    2.3829    0.8106 H   0  0  0  0  0
   -2.5983    1.2725   -0.1510 H   0  0  0  0  0
   -1.1072    0.0394    1.4271 H   0  0  0  0  0
   -0.7287   -0.3548   -0.2310 H   0  0  0  0  0
    0.4240    1.1860    2.7520 H   0  0  0  0  0
    0.3898    2.6397    1.7644 H   0  0  0  0  0
    2.8843    2.4621    1.4657 H   0  0  0  0  0
    2.8817    0.9773    2.4238 H   0  0  0  0  0
    1.9784    2.2595    4.3792 H   0  0  0  0  0
    1.9274    3.7240    3.4052 H   0  0  0  0  0
    4.4245    3.5815    3.0771 H   0  0  0  0  0
    4.4608    2.1328    4.1024 H   0  0  0  0  0
    4.0066    3.4536    6.0175 H   0  0  0  0  0
    4.0427    5.5828    9.4961 H   0  0  0  0  0
    4.0442    8.4335    9.9940 H   0  0  0  0  0
    4.0656   10.5841    8.7359 H   0  0  0  0  0
    4.0911   10.5972    6.2662 H   0  0  0  0  0
    4.0829    8.4671    4.9878 H   0  0  0  0  0
   -2.7393    2.2818   -6.7266 H   0  0  0  0  0
   -2.0089    4.6485   -6.9572 H   0  0  0  0  0
   -0.9911    5.8327   -5.0400 H   0  0  0  0  0
   -0.7041    4.6830   -2.8676 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 10 47  1  0  0  0
 11 12  1  0  0  0
 11 48  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 22  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 19 20  2  0  0  0
 19 51  1  0  0  0
 20 21  1  0  0  0
 20 52  1  0  0  0
 21 22  2  0  0  0
 21 53  1  0  0  0
 23 31  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 26 31  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 54  1  0  0  0
 28 29  2  0  0  0
 28 55  1  0  0  0
 29 30  1  0  0  0
 29 56  1  0  0  0
 30 31  2  0  0  0
 30 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL343838

>  <PubChem CID>
10836602

>  <Formula>
C23H26N6OS

>  <Molecular Weight>
434.562000

>  <IUPAC Name>
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1H-indazole-3-carboxamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCN1CCCCNC(=O)C2=NNC3=CC=CC=C32)C4=NSC5=CC=CC=C54

>  <Isomeric SMILES>
C1CN(CCN1CCCCNC(=O)C2=NNC3=CC=CC=C32)C4=NSC5=CC=CC=C54

>  <InChI Std. ID>
InChI=1S/C23H26N6OS/c30-23(21-17-7-1-3-9-19(17)25-26-21)24-11-5-6-12-28-13-15-29(16-14-28)22-18-8-2-4-10-20(18)31-27-22/h1-4,7-10H,5-6,11-16H2,(H,24,30)(H,25,26)

>  <InChI Key>
FHVURUHIMBFDDS-UHFFFAOYSA-N

